(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C17H14N2O10S MolecularWeight: 438.36546

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)[N+](=O)[O-]

InChI

InChI=1S/C17H14N2O10S/c1-30(25,26)15-3-2-10(6-14(15)19(23)24)17(20)28-8-12-5-13(18(21)22)4-11-7-27-9-29-16(11)12/h2-6H,7-9H2,1H3